Development of New Density Functional Approximations

被引：57

作者：

Su, Neil Qiang ^{[1
,2
,3
,4
]}

Xu, Xin ^{[1
,2
,3
,4
]}

机构：

[1] Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Shanghai 200433, Peoples R China

[2] Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China

[3] Fudan Univ, MOE Key Lab Computat Phys Sci, Shanghai 200433, Peoples R China

[4] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 68 | 2017年 / 68卷

关键词：

density functional theory; exchange-correlation functional; many-body interactions; GENERALIZED-GRADIENT-APPROXIMATION; MAIN-GROUP THERMOCHEMISTRY; EXCHANGE-CORRELATION; CORRELATION-ENERGY; XYG3; TYPE; NONBOND INTERACTIONS; HARTREE-FOCK; NONCOVALENT INTERACTIONS; ACCURATE DESCRIPTIONS; ADIABATIC CONNECTION;

D O I：

10.1146/annurev-physchem-052516-044835

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Kohn-Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: (a) philosophies and strategies for developing DFAs; (b) classification of DFAs; (c) major sources of error in existing DFAs; and (d) some recent developments and future directions.

引用

页码：155 / 182

页数：28

共 146 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].